BBP-20050 Green

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCC3Cc4ccccc4C(=O)N3C2)n1
0.491
Platform Score
2D Structure
BBP-20050
C22H24N6O | Exact mass: 388.2012
Key Metrics
-7.8
Vina (kcal/mol)
#207
Docking Rank
1
Hinge Binder
87
TPSA
388
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.77
kcal/mol (molecular docking)
Docking Rank#207 of 1,249
Consensus Score0.3345
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight388.48 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP3.50
Fsp30.364
Rotatable Bonds3
Rings5 (3 aromatic)
QED0.717
SA Score3.51 (1=easy, 10=hard)
CNS MPO2.46 / 4.0
FormulaC22H24N6O
Exact Mass388.2012
Classification
Scaffold (Murcko)CC1C2CCCCC2CC2CCC(C3CCCC(CC4CCCC4)C3)CC21
Source Versionsv14
Best Source Score0.6178
Best Source Rank#999
Hinge Binder Aminopyrazole DAD
InChIKeyFBXBDVVXAVYNMS-UHFFFAOYSA-N
Filter PassYes